2,2,3-trimethyl-3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxirane

C12H11F13O — CID 10693306

IUPAC2,2,3-trimethyl-3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxirane
SMILESCC1(C)OC1(C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F13O/c1-5(2)6(3,26-5)4-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h4H2,1-3H3
InChIKeyOEQUWDRXRITRTG-UHFFFAOYSA-N
MW418.19 g/mol
LogP5.68
Rot. Bonds6

About 2,2,3-trimethyl-3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxirane

2,2,3-trimethyl-3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxirane (PubChem CID 10693306) has the molecular formula C12H11F13O and a molecular weight of 418.19 g/mol. Its IUPAC name is 2,2,3-trimethyl-3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxirane.

Molecular Properties

Compound Name2,2,3-trimethyl-3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxirane
PubChem CID10693306
Molecular FormulaC12H11F13O
Molecular Weight418.19 g/mol
Exact Mass418.06
IUPAC Name2,2,3-trimethyl-3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxirane
SMILESCC1(C)OC1(C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F13O/c1-5(2)6(3,26-5)4-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h4H2,1-3H3
InChIKeyOEQUWDRXRITRTG-UHFFFAOYSA-N
XLogP5.68
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.19
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxirane?
The IUPAC name of 2,2,3-trimethyl-3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxirane (CID 10693306) is 2,2,3-trimethyl-3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxirane.
What is the SMILES notation for 2,2,3-trimethyl-3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxirane?
The canonical SMILES for 2,2,3-trimethyl-3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxirane is CC1(C)OC1(C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3-trimethyl-3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxirane?
The InChIKey is OEQUWDRXRITRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F13O/c1-5(2)6(3,26-5)4-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h4H2,1-3H3.
What are the key properties of 2,2,3-trimethyl-3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxirane?
2,2,3-trimethyl-3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxirane has a molecular weight of 418.19 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxirane is sourced from PubChem (CID 10693306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).